MMsINC Database Search


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MMsINC code: MMs02609740

Type: Ionized
Formula: C₁₂H₂₀NO₃S+

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(O)CC[NH+](C)C

InChI:

InChI=1/C12H19NO3S/c1-13(2)9-8-12(14)10-4-6-11(7-5-10)17(3,15)16/h4-7,12,14H,8-9H2,1-3H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7843 kcal/mol

Physical Properties
Molecular Weight: 258.362 g/mol	logS: -1.37186	SlogP: -0.2464	Reactive groups: 0

Topological Properties
Globularity: 0.0713339	Sterimol/B1: 3.42206	Sterimol/B2: 3.61771	Sterimol/B3: 3.99057
Sterimol/B4: 4.49494	Sterimol/L: 16.1223

Surface and Volume Properties
Accessible surface: 500.638	Positive charged surface: 347.945	Negative charged surface: 152.693	Volume: 251.125
Hydrophobic surface: 334.538	Hydrophilic surface: 166.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02609739
PEAKDALE-ZINC01496017